Changes in src/Actions/TesselationAction/ConvexEnvelopeAction.cpp [26b4d62:5f7b95]

File:

• src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) (2 diffs)

src/Actions/TesselationAction/ConvexEnvelopeAction.cpp

@@ -68 +68 @@
     LOG(1, "Storing tecplot non-convex data in " << params.filenameNonConvex.get() << ".");
     PointCloudAdaptor<molecule> cloud(mol, mol->name);
-    LCList = new LinkedCell_deprecated(cloud, 100.);
+    LCList = new LinkedCell_deprecated(cloud, 2.*params.SphereRadius.get());
     //Boundaries *BoundaryPoints = NULL;
     //FindConvexBorder(mol, BoundaryPoints, TesselStruct, LCList, argv[argptr]);
     // TODO: Beide Funktionen sollten streams anstelle des Filenamen benutzen, besser fuer unit tests
-    Success &= FindNonConvexBorder(mol, TesselStruct, LCList, 50., params.filenameNonConvex.get().string().c_str());
+    Success &= FindNonConvexBorder(mol, TesselStruct, LCList, params.SphereRadius.get(), params.filenameNonConvex.get().string().c_str());
     //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]);
-    const double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, params.filenameConvex.get().string().c_str());
+    const double volumedifference =
+        ConvexizeNonconvexEnvelope(TesselStruct, mol, params.filenameConvex.get().string().c_str(),
+            params.DoOutputEveryStep.get());
+    // check whether tesselated structure is truly convex
+    if (!TesselStruct->isConvex()) {
+      ELOG(1, "Tesselated surface has not been properly convexized.");
+        Success = false;
+    } else {
+      LOG(2, "DEBUG: We do have a convex surface tesselation now.");
+    }
+    // we check whether all molecule's atoms are still inside
+    std::vector<std::string> outside_atoms;
+    for(molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter)
+      if (!TesselStruct->IsInnerPoint((*iter)->getPosition(), LCList))
+        outside_atoms.push_back((*iter)->getName());
+    if (outside_atoms.empty())
+      LOG(2, "DEBUG: All molecule's atoms are inside the tesselated, convex surface.");
+    else {
+      ELOG(1, "The following atoms are not inside the tesselated, convex surface:"
+          << outside_atoms);
+      Success = false;
+    }
+
     const double clustervolume = TesselStruct->getVolumeOfConvexEnvelope(configuration->GetIsAngstroem());
     LOG(0, "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3.");
@@ -84 +106 @@
     return Action::success;
   else {
-    STATUS("Failed to find the non convex border.");
+    STATUS(std::string("Failed to find the non convex border")
+        +std::string("containing all atoms")
+        +std::string("."));
     return Action::failure;
   }